ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C29H42N4O7 — CID 10062715

IUPACethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
InChIKeyCSNQHKJCKPMZCY-YFUAOJPXSA-N
MW558.68 g/mol
LogP2.80
Rot. Bonds15

About ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 10062715) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID10062715
Molecular FormulaC29H42N4O7
Molecular Weight558.68 g/mol
Exact Mass558.31
IUPAC Nameethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIInChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
InChIKeyCSNQHKJCKPMZCY-YFUAOJPXSA-N
XLogP2.80
TPSA156.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 10062715) is ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is CSNQHKJCKPMZCY-YFUAOJPXSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 558.68 g/mol, XLogP of 2.80, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 10062715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).